Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
7.7 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.67, Jaccard 0.58, H-bond role recall 0.00
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Low conformational strain (7.7 kcal/mol)
✓ Excellent LE (-0.942 kcal/mol/HA)
✓ Good fit quality (FQ -8.04)
✓ Deep burial (96% SASA buried)
✓ Lipophilic contacts well-matched (89%)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-19.787
kcal/mol
LE
-0.942
kcal/mol/HA
Fit Quality
-8.04
FQ (Leeson)
HAC
21
heavy atoms
MW
280
Da
LogP
2.85
cLogP
Interaction summary
HB 2
HY 24
PI 3
CLASH 2
Interaction summary
HB 2
HY 24
PI 3
CLASH 2
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
| Final rank | 1.485 | Score | -19.787 |
|---|---|---|---|
| Inter norm | -1.110 | Intra norm | 0.167 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 2 |
| Artifact reason | geometry warning; 9 clashes; 1 protein clash | ||
| Residues |
ALA34
ARG100
ARG59
GLY161
ILE160
ILE47
LEU90
LEU97
MET55
NDP301
PHE58
PHE94
PRO91
THR86
TYR166
VAL32
VAL33
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 8RHT | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA34
ASP54
HIS182
ILE160
ILE47
LEU90
LEU97
MET55
NDP301
PHE233
PHE58
PHE94
PRO91
SER89
THR184
THR86
TRP49
TYR166
TYR57
VAL32
VAL33
| ||
| Current overlap | 14 | Native recall | 0.67 |
| Jaccard | 0.58 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 0 | HB residue recall | 0.00 |
Protein summary
223 residues
| Protein target | T06 | Atoms | 3452 |
|---|---|---|---|
| Residues | 223 | Chains | 1 |
| Residue summary | ARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74 | ||
Receptor context
1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1
Excluded HETATM 0
Kept cofactors / ions
A:NDP301
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 418 | -0.1812889329443324 | -1.54909 | -27.0511 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 388 | 1.351747010435522 | -1.73069 | -32.6867 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 402 | 1.4852201186218692 | -1.10966 | -19.7865 | 2 | 17 | 14 | 0.67 | 0.00 | - | no | Current |
| 442 | 3.2021252372100264 | -1.00432 | -18.1881 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-19.787kcal/mol
Ligand efficiency (LE)
-0.9422kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.037
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
280.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.85
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
7.71kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
37.41kcal/mol
Minimised FF energy
29.71kcal/mol
SASA & burial
✓ computed
SASA (unbound)
520.3Ų
Total solvent-accessible surface area of free ligand
BSA total
499.4Ų
Buried surface area upon binding
BSA apolar
443.6Ų
Hydrophobic contacts buried
BSA polar
55.8Ų
Polar contacts buried
Fraction buried
96.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
88.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1695.9Ų
SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.
Receptor non-polar SASA
1808.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
577.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)